2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C23H22F3N5O3 — CID 139350074

IUPAC2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(OC2COC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H22F3N5O3/c1-13(6-20-29-27-12-30(20)2)14-7-19(28-21(8-14)34-15-10-33-11-15)31-9-17-16(22(31)32)4-3-5-18(17)23(24,25)26/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3/t13-/m1/s1
InChIKeyOMDBQUZLYLIWRD-CYBMUJFWSA-N
MW473.46 g/mol
LogP3.51
Rot. Bonds6

About 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350074) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350074
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncn1C)c1cc(OC2COC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C23H22F3N5O3/c1-13(6-20-29-27-12-30(20)2)14-7-19(28-21(8-14)34-15-10-33-11-15)31-9-17-16(22(31)32)4-3-5-18(17)23(24,25)26/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3/t13-/m1/s1
InChIKeyOMDBQUZLYLIWRD-CYBMUJFWSA-N
XLogP3.51
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-{[(2s)-4-Methylmorpholin-2-Yl]methoxy}-2-{6-[4-(Propan-2-Yl)-4h-1,2,4-Triazol-3-Yl]pyridin-2-Yl}-2,3-Dihydro-1h-Isoindol-1-One
CID 127053598
(R)-2-(6-(4-(1-Hydroxypropan-2-yl)-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-6-isopropoxyisoindolin-1-one
CID 127053601
4-(aminomethyl)-6-methoxy-2-[6-[4-[(2S)-4,4,4-trifluorobutan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one;hydrochloride
CID 166627467
6-methoxy-4-(methylaminomethyl)-2-[6-[4-[(3S)-1,1,1-trifluoropentan-3-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-3H-isoindol-1-one
CID 166634204
2-[6-ethoxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]pyridin-2-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190832
6-propan-2-yloxy-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 134149289
6-(2-methoxyethoxy)-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3H-isoindol-1-one
CID 134150112
2-[6-[4-[(2R)-1-hydroxypropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]-6-(2-methoxyethoxy)-3H-isoindol-1-one
CID 134152962
2-[6-cyclopentyloxy-4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-2-pyridinyl]-6-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168273701
2-[6-ethoxy-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139349831
2-[6-(3,6-dihydro-2H-pyran-4-yl)-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350377
2-[6-(2-methyloxetan-3-yl)oxy-4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]pyridin-2-yl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350393

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350074) is 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncn1C)c1cc(OC2COC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is OMDBQUZLYLIWRD-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-13(6-20-29-27-12-30(20)2)14-7-19(28-21(8-14)34-15-10-33-11-15)31-9-17-16(22(31)32)4-3-5-18(17)23(24,25)26/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 473.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]-6-(oxetan-3-yloxy)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).